ACCESSION: MSBNK-Keio_Univ-KO002834
RECORD_TITLE: Ectoine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E011

CH$NAME: Ectoine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀N₂O₂
CH$EXACT_MASS: 142.07423
CH$SMILES: CC(N1)=NC(CC1)C(O)=O
CH$IUPAC: InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)
CH$LINK: KEGG C06231
CH$LINK: PUBCHEM SID:8474
CH$LINK: INCHIKEY WQXNXVUDBPYKBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50869280

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 143
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-1a8c0a1b9afb32021d19
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.700 9901.0 1
  62.900 39604.0 1
  68.000 74257.5 1
  72.700 59406.0 1
  77.800 108911.0 1
  79.100 232673.5 1
  80.800 29703.0 1
  83.100 3668320.5 10
  85.300 64356.5 1
  97.000 8133671.5 21
  101.000 1490100.5 4
  101.800 94059.5 1
  106.900 54455.5 1
  108.100 24752.5 1
  111.200 74257.5 1
  113.200 14851.5 1
  114.400 24752.5 1
  124.900 381188.5 1
  125.900 1178219.0 3
  143.100 382421174.5 999
//